ChemSpider 2D Image | 1,1,1,3,3,3-Hexafluoro-2-propanyl (3alpha,5beta,6beta,7beta,20xi)-3,6,7-tris(2,2,2-trifluoroacetoxy)cholan-24-oate | C33H37F15O8

1,1,1,3,3,3-Hexafluoro-2-propanyl (3α,5β,6β,7β,20ξ)-3,6,7-tris(2,2,2-trifluoroacetoxy)cholan-24-oate

  • Molecular FormulaC33H37F15O8
  • Average mass846.618 Da
  • Monoisotopic mass846.224915 Da
  • ChemSpider ID95636850

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3α,5β,6β,7β,20ξ)-3,6,7-Tris(2,2,2-trifluoroacétoxy)cholan-24-oate de 1,1,1,3,3,3-hexafluoro-2-propanyle [French] [ACD/IUPAC Name]
1,1,1,3,3,3-Hexafluor-2-propanyl-(3α,5β,6β,7β,20ξ)-3,6,7-tris(2,2,2-trifluoracetoxy)cholan-24-oat [German] [ACD/IUPAC Name]
1,1,1,3,3,3-Hexafluoro-2-propanyl (3α,5β,6β,7β,20ξ)-3,6,7-tris(2,2,2-trifluoroacetoxy)cholan-24-oate [ACD/IUPAC Name]
Cholan-24-oic acid, 3,6,7-tris[(2,2,2-trifluoroacetyl)oxy]-, 2,2,2-trifluoro-1-(trifluoromethyl)ethyl ester, (3α,5β,6β,7β,20ξ)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 563.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 283.9±25.0 °C
Index of Refraction: 1.446
Molar Refractivity: 155.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 9.96
ACD/LogD (pH 5.5): 9.30
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2722213.75
ACD/LogD (pH 7.4): 9.30
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2722213.75
Polar Surface Area: 105 Å2
Polarizability: 61.7±0.5 10-24cm3
Surface Tension: 35.5±5.0 dyne/cm
Molar Volume: 584.4±5.0 cm3

Click to predict properties on the Chemicalize site


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